1-(2-methylpropylamino)cycloheptane-1-carbonitrile

C12H22N2 — CID 61006572

IUPAC1-(2-methylpropylamino)cycloheptane-1-carbonitrile
SMILESCC(C)CNC1(C#N)CCCCCC1
InChIInChI=1S/C12H22N2/c1-11(2)9-14-12(10-13)7-5-3-4-6-8-12/h11,14H,3-9H2,1-2H3
InChIKeyDMLQEHFGJNACSZ-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.85
Rot. Bonds3

About 1-(2-methylpropylamino)cycloheptane-1-carbonitrile

1-(2-methylpropylamino)cycloheptane-1-carbonitrile (PubChem CID 61006572) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(2-methylpropylamino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-methylpropylamino)cycloheptane-1-carbonitrile
PubChem CID61006572
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-(2-methylpropylamino)cycloheptane-1-carbonitrile
SMILESCC(C)CNC1(C#N)CCCCCC1
InChIInChI=1S/C12H22N2/c1-11(2)9-14-12(10-13)7-5-3-4-6-8-12/h11,14H,3-9H2,1-2H3
InChIKeyDMLQEHFGJNACSZ-UHFFFAOYSA-N
XLogP2.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylamino)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(2-methylpropylamino)cycloheptane-1-carbonitrile (CID 61006572) is 1-(2-methylpropylamino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(2-methylpropylamino)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(2-methylpropylamino)cycloheptane-1-carbonitrile is CC(C)CNC1(C#N)CCCCCC1.
What is the InChIKey of 1-(2-methylpropylamino)cycloheptane-1-carbonitrile?
The InChIKey is DMLQEHFGJNACSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-11(2)9-14-12(10-13)7-5-3-4-6-8-12/h11,14H,3-9H2,1-2H3.
What are the key properties of 1-(2-methylpropylamino)cycloheptane-1-carbonitrile?
1-(2-methylpropylamino)cycloheptane-1-carbonitrile has a molecular weight of 194.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylamino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 61006572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).